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	hartrees
Energy at 0K	-194.036507
Energy at 298.15K	-194.041669
Nuclear repulsion energy	146.977257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3359	64.30
2	A	3249	3120	15.77
3	A	3160	3035	9.38
4	A	3154	3029	7.49
5	A	2238	2149	13.66
6	A	1528	1467	0.31
7	A	1401	1346	5.21
8	A	1228	1179	1.07
9	A	1151	1105	0.70
10	A	1073	1030	4.69
11	A	974	935	19.70
12	A	819	787	1.34
13	A	763	733	2.66
14	A	634	609	45.31
15	A	509	489	4.67
16	A	207	199	0.64
17	A	3235	3107	0.06
18	A	3155	3030	18.95
19	A	1493	1434	1.39
20	A	1214	1166	0.49
21	A	1125	1080	1.29
22	A	1084	1041	5.79
23	A	906	870	1.26
24	A	827	794	8.38
25	A	566	544	50.98
26	A	524	503	2.15
27	A	215	206	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.632	0.000
C2	-1.088	-0.311	0.000
H3	-0.303	1.677	0.000
C4	1.287	0.316	0.750
C5	1.287	0.316	-0.750
C6	-2.004	-1.100	0.000
H7	-2.811	-1.797	0.000
H8	1.770	1.138	1.272
H9	1.338	-0.639	1.263
H10	1.770	1.138	-1.272
H11	1.338	-0.639	-1.263

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4396	1.0885	1.5230	1.5230	2.6485	3.7144	2.2375	2.2360	2.2375	2.2360
C2	1.4396		2.1374	2.5687	2.5687	1.2089	2.2748	3.4474	2.7544	3.4474	2.7544
H3	1.0885	2.1374		2.2237	2.2237	3.2562	4.2840	2.4914	3.1068	2.4914	3.1068
C4	1.5230	2.5687	2.2237		1.5000	3.6609	4.6714	1.0863	1.0855	2.2350	2.2290
C5	1.5230	2.5687	2.2237	1.5000		3.6609	4.6714	2.2350	2.2290	1.0863	1.0855
C6	2.6485	1.2089	3.2562	3.6609	3.6609		1.0659	4.5682	3.6022	4.5682	3.6022
H7	3.7144	2.2748	4.2840	4.6714	4.6714	1.0659		5.5867	4.4884	5.5867	4.4884
H8	2.2375	3.4474	2.4914	1.0863	2.2350	4.5682	5.5867		1.8285	2.5435	3.1258
H9	2.2360	2.7544	3.1068	1.0855	2.2290	3.6022	4.4884	1.8285		3.1258	2.5270
H10	2.2375	3.4474	2.4914	2.2350	1.0863	4.5682	5.5867	2.5435	3.1258		1.8285
H11	2.2360	2.7544	3.1068	2.2290	1.0855	3.6022	4.4884	3.1258	2.5270	1.8285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.799	C1	C4	C5	60.499
C1	C4	H8	117.088	C1	C4	H9	117.017
C1	C5	C4	60.499	C1	C5	H10	117.088
C1	C5	H11	117.017	C2	C1	H3	114.734
C2	C1	C4	120.206	C2	C1	C5	120.206
C2	C6	H7	179.898	H3	C1	C4	115.756
H3	C1	C5	115.756	C4	C1	C5	59.003
C4	C5	H10	118.704	C4	C5	H11	118.233
C5	C4	H8	118.704	C5	C4	H9	118.233
H8	C4	H9	114.689	H10	C5	H11	114.689

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	CHELPG	ESP
1	C	-0.154	0.399	-0.028
2	C	0.429	-0.200	-0.011
3	H	0.196	0.098	0.135
4	C	-0.325	-0.448	-0.283
5	C	-0.325	-0.448	-0.283
6	C	-0.673	-0.285	-0.376
7	H	0.192	0.225	0.260
8	H	0.170	0.168	0.133
9	H	0.160	0.162	0.160
10	H	0.170	0.168	0.133
11	H	0.160	0.162	0.160

	x	y	z	Total
	0.661	-1.113	0.000	1.295
CHELPG	0.592	-1.071	0.000	1.224
AIM
ESP	0.780	0.365	0.000	0.862

	x	y	z
x	8.752	2.391	0.000
y	2.391	6.648	0.000
z	0.000	0.000	5.178

<r²>	120.970
(<r²>)^1/2	10.999

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)